Computational Toxicology

Volume I

Editors:

ISBN: 978-1-62703-049-6 (Print) 978-1-62703-050-2 (Online)

Table of contents (21 protocols)

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  1. Front Matter

    Pages i-xi

  2. Introduction

    1. Front Matter

      Pages 1-1

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      Pages 3-7

      What is Computational Toxicology?

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      Pages 9-19

      Computational Toxicology: Application in Environmental Chemicals

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      Pages 21-48

      Role of Computational Methods in Pharmaceutical Sciences

  3. Mathematical and Computational Modeling

    1. Front Matter

      Pages 49-49

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      Pages 51-74

      Best Practices in Mathematical Modeling

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      Pages 75-89

      Tools and Techniques

  4. Cheminformatics and Chemical Property Prediction

    1. Front Matter

      Pages 91-91

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      Pages 93-138

      Prediction of Physicochemical Properties

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      Pages 139-165

      Informing Mechanistic Toxicology with Computational Molecular Models

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      Pages 167-192

      Chemical Structure Representations and Applications in Computational Toxicity

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      Pages 193-219

      Accessing and Using Chemical Property Databases

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      Pages 221-241

      Accessing, Using, and Creating Chemical Property Databases for Computational Toxicology Modeling

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      Pages 243-285

      Molecular Dynamics

  5. Pharmacokinetic and Pharmacodynamic Modeling

    1. Front Matter

      Pages 287-287

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      Pages 289-312

      Introduction to Pharmacokinetics in Clinical Toxicology

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      Pages 313-336

      Modeling of Absorption

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      Pages 337-357

      Prediction of Pharmacokinetic Parameters

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      Pages 359-375

      Ligand- and Structure-Based Pregnane X Receptor Models

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      Pages 377-389

      Non-compartmental Analysis

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      Pages 391-438

      Compartmental Modeling in the Analysis of Biological Systems

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      Pages 439-499

      Physiologically Based Pharmacokinetic/Toxicokinetic Modeling

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      Pages 501-520

      Interspecies Extrapolation

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      Pages 521-581

      Population Effects and Variability

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